MDlogo_383 transparent.png
Slides

Computational Metallurgy: Grain Boundaries, Diffusion, and Surface Reactivity

Atomic-scale simulations provide unique insight and property data, which are critical for understanding and solving metallurgical problems. To this end, the MedeA software environment is built on leading computational approaches including VASP and LAMMPS, which are fully integrated together with comprehensive structural databases and a range of tools for constructing and analyzing atomistic models. An important feature is the ability to perform such calculations in high-throughput mode.

Erich Wimmer demonstrates the power of these capabilities for
(i) the effect of alloying elements and impurities on the strength of grain boundaries
(ii) the prediction of mechanical properties
(iii) the diffusion of hydrogen in metals
(iv) the nucleation of dislocation loops, and
(v) molecular reactions on metal surfaces.

arrow&v
arrow&v

© 2019 by Materials Design, Inc. 

Privacy Policy
Materials Design® and MedeA® are registered trademarks of Materials Design, Inc.

We use cookies to provide the services and features offered on our website, and to improve our user experience. Learn more.